#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4339288
loop_
_publ_author_name
'Ohashi, Masato'
'Shima, Asuka'
'Rüffer, Tobias'
'Mizomoto, Hitoshi'
'Kaneda, Yutaka'
'Mashima, Kazushi'
_publ_section_title
;
 Linear metal-metal-bonded tetranuclear M-Mo-Mo-M complexes (M = Ir and
 Rh): oxidative metal-metal bond formation in a tetrametallic system and
 1,4-addition reaction of alkyl halides.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6702
_journal_page_last               6714
_journal_paper_doi               10.1021/ic062474q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'(C104 H88 I2 Ir2 Mo2 N8 O4 P4 2+), 2(B C24 H20 1-), 3(C2 H4 Cl2), 2(H2 O)'
_chemical_formula_sum            'C158 H144 B2 Cl6 I2 Ir2 Mo2 N8 O6 P4'
_chemical_formula_weight         3439.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 126.749(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.885(3)
_cell_length_b                   19.787(3)
_cell_length_c                   27.629(3)
_cell_measurement_reflns_used    75045
_cell_measurement_temperature    114(1)
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.99
_cell_volume                     14843(3)
_computing_cell_refinement       'Rigaku/RAPID Diffractometer Control'
_computing_data_collection       'Rigaku/RAPID Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'Ortep-3 (Louis J. Farrugia, 2005)'
_computing_publication_material  'SHELXL-97 and modified'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      114(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_details
;
RAPID: Eulerian 3-circle
;
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_collimation    ' 0.8 mm double pinhole '
_diffrn_radiation_detector       'imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            146593
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.99
_diffrn_source_current           40
_diffrn_source_power             50
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.7697
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). ABSCOR - Program for Absorption Correction, Rigaku
        Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             6848
_exptl_crystal_preparation
'mounted on the CryoLoop with mineral oil and placed in N2 stream at 114(1) K'
_exptl_crystal_recrystallization_method
'crystallization from a solution of CH2ClCH2Cl/ether at ambient temperature'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.866
_refine_diff_density_min         -2.927
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         22576
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0774P)²+108.6094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                14520
_reflns_number_total             22576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062474q-file003.cif
_cod_data_source_block           complex12
_cod_original_sg_symbol_Hall     ' -C 2yc '
_cod_original_sg_symbol_H-M      ' C 2/c '
_cod_database_code               4339288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.0000 0.982864(15) 0.7500 0.01598(8) Uani 1 2 d S
Ir2 Ir 0.0000 0.599593(15) 0.7500 0.01496(7) Uani 1 2 d S
Mo1 Mo 0.0000 0.84425(3) 0.7500 0.01341(13) Uani 1 2 d S
Mo2 Mo 0.0000 0.73686(3) 0.7500 0.01358(13) Uani 1 2 d S
I1 I 0.0000 1.12316(3) 0.7500 0.03376(14) Uani 1 2 d S
I2 I 0.0000 0.45975(3) 0.7500 0.02588(12) Uani 1 2 d S
N1 N -0.07347(16) 0.8449(2) 0.7274(2) 0.0167(9) Uani 1 1 d .
N2 N 0.04432(17) 0.7357(2) 0.8481(2) 0.0178(9) Uani 1 1 d .
N3 N -0.00861(18) 0.9926(3) 0.8561(2) 0.0225(10) Uani 1 1 d .
N4 N 0.05180(17) 0.5957(2) 0.6873(2) 0.0196(10) Uani 1 1 d .
O1 O -0.06263(14) 0.73151(19) 0.74559(17) 0.0166(7) Uani 1 1 d .
O2 O 0.02943(14) 0.84911(19) 0.84064(17) 0.0178(8) Uani 1 1 d .
P1 P -0.08624(5) 0.97478(8) 0.68888(7) 0.0189(3) Uani 1 1 d .
P2 P 0.07191(5) 0.60639(7) 0.84922(6) 0.0167(3) Uani 1 1 d .
C1 C -0.1050(2) 0.8989(3) 0.7083(3) 0.0201(11) Uani 1 1 d .
C2 C -0.1493(2) 0.8956(3) 0.6991(3) 0.0262(13) Uani 1 1 d .
H2 H -0.1698 0.9345 0.6865 0.031 Uiso 1 1 calc R
C3 C -0.1642(2) 0.8336(3) 0.7088(3) 0.0280(13) Uani 1 1 d .
H3 H -0.1946 0.8305 0.7034 0.034 Uiso 1 1 calc R
C4 C -0.1347(2) 0.7782(3) 0.7259(3) 0.0233(12) Uani 1 1 d .
H4 H -0.1441 0.7362 0.7328 0.028 Uiso 1 1 calc R
C5 C -0.0897(2) 0.7843(3) 0.7332(3) 0.0196(11) Uani 1 1 d .
C6 C 0.06921(19) 0.6807(3) 0.8865(2) 0.0157(10) Uani 1 1 d .
C7 C 0.0930(2) 0.6838(3) 0.9474(2) 0.0201(11) Uani 1 1 d .
H7 H 0.1096 0.6453 0.9721 0.024 Uiso 1 1 calc R
C8 C 0.0924(2) 0.7447(3) 0.9731(3) 0.0233(12) Uani 1 1 d .
H8 H 0.1075 0.7471 1.0151 0.028 Uiso 1 1 calc R
C9 C 0.0703(2) 0.8003(3) 0.9375(2) 0.0204(11) Uani 1 1 d .
H9 H 0.0697 0.8417 0.9545 0.024 Uiso 1 1 calc R
C10 C 0.04795(19) 0.7959(3) 0.8746(2) 0.0183(10) Uani 1 1 d .
C11 C -0.1217(2) 1.0408(3) 0.6927(3) 0.0257(13) Uani 1 1 d .
C12 C -0.1090(4) 1.0670(6) 0.7445(4) 0.082(4) Uani 1 1 d .
H12 H -0.0782 1.0537 0.7804 0.098 Uiso 1 1 calc R
C13 C -0.1374(4) 1.1123(6) 0.7499(4) 0.071(3) Uani 1 1 d .
H13 H -0.1263 1.1278 0.7887 0.085 Uiso 1 1 calc R
C14 C -0.1787(5) 1.1333(6) 0.7025(5) 0.083(4) Uani 1 1 d .
H14 H -0.1977 1.1661 0.7053 0.099 Uiso 1 1 calc R
C15 C -0.1944(8) 1.1069(13) 0.6480(7) 0.243(17) Uani 1 1 d .
H15 H -0.2251 1.1212 0.6126 0.292 Uiso 1 1 calc R
C16 C -0.1664(5) 1.0589(8) 0.6428(5) 0.126(7) Uani 1 1 d .
H16 H -0.1788 1.0396 0.6047 0.152 Uiso 1 1 calc R
C17 C -0.1163(2) 0.9647(3) 0.6089(3) 0.0235(12) Uani 1 1 d .
C18 C -0.1443(3) 0.9076(4) 0.5774(3) 0.0318(15) Uani 1 1 d .
H18 H -0.1473 0.8721 0.5981 0.038 Uiso 1 1 calc R
C19 C -0.1678(3) 0.9029(4) 0.5152(3) 0.0387(17) Uani 1 1 d .
H19 H -0.1866 0.8637 0.4940 0.046 Uiso 1 1 calc R
C20 C -0.1643(3) 0.9534(4) 0.4845(3) 0.0369(16) Uani 1 1 d .
H20 H -0.1807 0.9497 0.4422 0.044 Uiso 1 1 calc R
C21 C -0.1364(3) 1.0107(4) 0.5157(3) 0.0375(16) Uani 1 1 d .
H21 H -0.1340 1.0463 0.4945 0.045 Uiso 1 1 calc R
C22 C -0.1119(2) 1.0160(3) 0.5779(3) 0.0285(14) Uani 1 1 d .
H22 H -0.0923 1.0546 0.5991 0.034 Uiso 1 1 calc R
C23 C 0.1281(2) 0.6177(3) 0.8567(2) 0.0193(11) Uani 1 1 d .
C24 C 0.1401(2) 0.5718(3) 0.8285(3) 0.0243(12) Uani 1 1 d .
H24 H 0.1187 0.5351 0.8058 0.029 Uiso 1 1 calc R
C25 C 0.1828(2) 0.5799(3) 0.8337(3) 0.0293(14) Uani 1 1 d .
H25 H 0.1908 0.5483 0.8149 0.035 Uiso 1 1 calc R
C26 C 0.2145(2) 0.6336(4) 0.8660(3) 0.0322(15) Uani 1 1 d .
H26 H 0.2435 0.6393 0.8684 0.039 Uiso 1 1 calc R
C27 C 0.2036(2) 0.6781(4) 0.8941(3) 0.0290(14) Uani 1 1 d .
H27 H 0.2256 0.7144 0.9168 0.035 Uiso 1 1 calc R
C28 C 0.1601(2) 0.6712(3) 0.8899(3) 0.0248(12) Uani 1 1 d .
H28 H 0.1528 0.7026 0.9095 0.030 Uiso 1 1 calc R
C29 C 0.0830(2) 0.5363(3) 0.8981(3) 0.0217(11) Uani 1 1 d .
C30 C 0.0543(2) 0.5285(3) 0.9187(3) 0.0272(13) Uani 1 1 d .
H30 H 0.0318 0.5632 0.9113 0.033 Uiso 1 1 calc R
C31 C 0.0581(3) 0.4706(3) 0.9499(3) 0.0308(14) Uani 1 1 d .
H31 H 0.0388 0.4661 0.9642 0.037 Uiso 1 1 calc R
C32 C 0.0901(3) 0.4199(4) 0.9599(3) 0.0344(15) Uani 1 1 d .
H32 H 0.0920 0.3795 0.9799 0.041 Uiso 1 1 calc R
C33 C 0.1195(3) 0.4278(3) 0.9409(3) 0.0335(15) Uani 1 1 d .
H33 H 0.1425 0.3936 0.9493 0.040 Uiso 1 1 calc R
C34 C 0.1157(2) 0.4845(3) 0.9100(3) 0.0278(13) Uani 1 1 d .
H34 H 0.1356 0.4887 0.8964 0.033 Uiso 1 1 calc R
C35 C -0.0029(2) 0.9858(3) 0.8198(3) 0.0205(11) Uani 1 1 d .
C36 C -0.0251(2) 1.0094(3) 0.8914(3) 0.0237(12) Uani 1 1 d .
C37 C -0.0505(2) 0.9605(3) 0.8987(3) 0.0248(12) Uani 1 1 d .
C38 C -0.0697(3) 0.9804(4) 0.9292(3) 0.0334(15) Uani 1 1 d .
H38 H -0.0872 0.9488 0.9356 0.040 Uiso 1 1 calc R
C39 C -0.0632(3) 1.0462(4) 0.9505(3) 0.0386(17) Uani 1 1 d .
H39 H -0.0769 1.0590 0.9708 0.046 Uiso 1 1 calc R
C40 C -0.0373(3) 1.0935(4) 0.9429(3) 0.0345(16) Uani 1 1 d .
H40 H -0.0333 1.1381 0.9579 0.041 Uiso 1 1 calc R
C41 C -0.0170(2) 1.0758(3) 0.9132(3) 0.0281(13) Uani 1 1 d .
C42 C -0.0576(3) 0.8906(4) 0.8745(3) 0.0331(15) Uani 1 1 d .
H42A H -0.0413 0.8863 0.8551 0.050 Uiso 1 1 calc R
H42B H -0.0929 0.8815 0.8449 0.050 Uiso 1 1 calc R
H42C H -0.0434 0.8580 0.9077 0.050 Uiso 1 1 calc R
C43 C 0.0119(3) 1.1260(4) 0.9052(3) 0.0362(16) Uani 1 1 d .
H43A H 0.0234 1.1046 0.8837 0.054 Uiso 1 1 calc R
H43B H 0.0403 1.1416 0.9448 0.054 Uiso 1 1 calc R
H43C H -0.0091 1.1647 0.8817 0.054 Uiso 1 1 calc R
C44 C 0.0344(2) 0.5990(3) 0.7128(3) 0.0191(11) Uani 1 1 d .
C45 C 0.0746(2) 0.5862(3) 0.6591(3) 0.0196(11) Uani 1 1 d .
C46 C 0.0736(2) 0.6386(3) 0.6248(3) 0.0201(11) Uani 1 1 d .
C47 C 0.0974(2) 0.6280(3) 0.5986(3) 0.0243(12) Uani 1 1 d .
H47 H 0.0965 0.6623 0.5739 0.029 Uiso 1 1 calc R
C48 C 0.1225(2) 0.5682(3) 0.6079(3) 0.0276(13) Uani 1 1 d .
H48 H 0.1403 0.5630 0.5916 0.033 Uiso 1 1 calc R
C49 C 0.1216(2) 0.5164(3) 0.6407(3) 0.0278(13) Uani 1 1 d .
H49 H 0.1382 0.4753 0.6461 0.033 Uiso 1 1 calc R
C50 C 0.0965(2) 0.5238(3) 0.6662(3) 0.0228(12) Uani 1 1 d .
C51 C 0.0466(2) 0.7039(3) 0.6157(3) 0.0279(13) Uani 1 1 d .
H51A H 0.0317 0.7014 0.6369 0.042 Uiso 1 1 calc R
H51B H 0.0208 0.7109 0.5725 0.042 Uiso 1 1 calc R
H51C H 0.0699 0.7417 0.6317 0.042 Uiso 1 1 calc R
C52 C 0.0926(3) 0.4648(3) 0.6973(3) 0.0335(15) Uani 1 1 d .
H52A H 0.1101 0.4260 0.6964 0.050 Uiso 1 1 calc R
H52B H 0.0579 0.4531 0.6765 0.050 Uiso 1 1 calc R
H52C H 0.1074 0.4767 0.7393 0.050 Uiso 1 1 calc R
B1 B 0.1873(2) 0.6754(3) 0.1605(3) 0.0223(13) Uani 1 1 d .
C53 C 0.1275(2) 0.6747(3) 0.1265(3) 0.0231(12) Uani 1 1 d .
C54 C 0.0939(2) 0.6382(3) 0.0743(3) 0.0315(15) Uani 1 1 d .
H54 H 0.1060 0.6121 0.0569 0.038 Uiso 1 1 calc R
C55 C 0.0433(3) 0.6378(4) 0.0461(4) 0.050(2) Uani 1 1 d .
H55 H 0.0219 0.6123 0.0102 0.061 Uiso 1 1 calc R
C56 C 0.0247(3) 0.6749(5) 0.0708(5) 0.059(3) Uani 1 1 d .
H56 H -0.0097 0.6748 0.0520 0.071 Uiso 1 1 calc R
C57 C 0.0566(3) 0.7125(4) 0.1232(5) 0.050(2) Uani 1 1 d .
H57 H 0.0442 0.7380 0.1406 0.060 Uiso 1 1 calc R
C58 C 0.1066(3) 0.7123(3) 0.1496(4) 0.0344(15) Uani 1 1 d .
H58 H 0.1279 0.7386 0.1849 0.041 Uiso 1 1 calc R
C59 C 0.2086(2) 0.7528(3) 0.1823(3) 0.0211(11) Uani 1 1 d .
C60 C 0.1800(2) 0.8116(3) 0.1525(3) 0.0240(12) Uani 1 1 d .
H60 H 0.1473 0.8061 0.1171 0.029 Uiso 1 1 calc R
C61 C 0.1976(2) 0.8767(3) 0.1725(3) 0.0249(12) Uani 1 1 d .
H61 H 0.1766 0.9143 0.1515 0.030 Uiso 1 1 calc R
C62 C 0.2459(2) 0.8869(3) 0.2234(3) 0.0297(13) Uani 1 1 d .
H62 H 0.2582 0.9313 0.2374 0.036 Uiso 1 1 calc R
C63 C 0.2753(2) 0.8316(3) 0.2530(3) 0.0278(13) Uani 1 1 d .
H63 H 0.3084 0.8377 0.2875 0.033 Uiso 1 1 calc R
C64 C 0.2568(2) 0.7659(3) 0.2325(3) 0.0251(12) Uani 1 1 d .
H64 H 0.2781 0.7286 0.2538 0.030 Uiso 1 1 calc R
C65 C 0.1994(2) 0.6470(3) 0.1149(3) 0.0237(12) Uani 1 1 d .
C66 C 0.1976(3) 0.5782(4) 0.1016(4) 0.0392(17) Uani 1 1 d .
H66 H 0.1894 0.5471 0.1205 0.047 Uiso 1 1 calc R
C67 C 0.2069(3) 0.5529(4) 0.0627(4) 0.0405(18) Uani 1 1 d .
H67 H 0.2048 0.5057 0.0554 0.049 Uiso 1 1 calc R
C68 C 0.2194(3) 0.5960(4) 0.0345(3) 0.0385(17) Uani 1 1 d .
H68 H 0.2263 0.5792 0.0080 0.046 Uiso 1 1 calc R
C69 C 0.2214(3) 0.6638(4) 0.0457(3) 0.0334(15) Uani 1 1 d .
H69 H 0.2296 0.6946 0.0266 0.040 Uiso 1 1 calc R
C70 C 0.2117(2) 0.6881(4) 0.0844(3) 0.0263(12) Uani 1 1 d .
H70 H 0.2135 0.7355 0.0908 0.032 Uiso 1 1 calc R
C71 C 0.2165(2) 0.6288(3) 0.2228(3) 0.0285(13) Uani 1 1 d .
C72 C 0.2586(3) 0.5901(3) 0.2428(4) 0.0380(17) Uani 1 1 d .
H72 H 0.2683 0.5873 0.2170 0.046 Uiso 1 1 calc R
C73 C 0.2863(3) 0.5564(4) 0.2964(4) 0.051(2) Uani 1 1 d .
H73 H 0.3147 0.5319 0.3075 0.062 Uiso 1 1 calc R
C74 C 0.2728(3) 0.5582(4) 0.3336(4) 0.056(3) Uani 1 1 d .
H74 H 0.2920 0.5351 0.3712 0.067 Uiso 1 1 calc R
C75 C 0.2307(4) 0.5939(4) 0.3170(4) 0.053(2) Uani 1 1 d .
H75 H 0.2208 0.5947 0.3428 0.063 Uiso 1 1 calc R
C76 C 0.2033(3) 0.6286(4) 0.2617(3) 0.0373(16) Uani 1 1 d .
H76 H 0.1747 0.6527 0.2505 0.045 Uiso 1 1 calc R
C77 C 0.6653(3) 0.2866(4) 0.6169(4) 0.045(2) Uani 1 1 d .
H77A H 0.6768 0.3266 0.6437 0.054 Uiso 1 1 calc R
H77B H 0.6575 0.2504 0.6348 0.054 Uiso 1 1 calc R
C78 C 0.7051(3) 0.2630(5) 0.6128(4) 0.051(2) Uani 1 1 d .
H78A H 0.7359 0.2566 0.6541 0.061 Uiso 1 1 calc R
H78B H 0.7113 0.2982 0.5926 0.061 Uiso 1 1 calc R
Cl1 Cl 0.68944(8) 0.18609(13) 0.57210(12) 0.0602(6) Uani 1 1 d .
Cl2 Cl 0.61107(9) 0.30794(13) 0.54409(10) 0.0566(6) Uani 1 1 d .
C79 C 0.0638(4) 0.2880(5) 0.8338(4) 0.020(2) Uani 0.50 1 d PD
H79A H 0.0299 0.2695 0.8084 0.024 Uiso 0.50 1 calc PR
H79B H 0.0612 0.3360 0.8418 0.024 Uiso 0.50 1 calc PR
C80 C 0.0835(5) 0.2860(8) 0.7980(6) 0.040(3) Uani 0.50 1 d PD
H80A H 0.0588 0.3055 0.7575 0.048 Uiso 0.50 1 calc PR
H80B H 0.0889 0.2383 0.7925 0.048 Uiso 0.50 1 calc PR
Cl3 Cl 0.09705(13) 0.24454(15) 0.90391(14) 0.0360(8) Uani 0.50 1 d PD
Cl4 Cl 0.13896(16) 0.3308(2) 0.8330(2) 0.0512(10) Uani 0.50 1 d PD
O3 O 0.2618(2) 0.3531(3) 0.9848(2) 0.0548(17) Uani 1 1 d .
H3A H 0.2383 0.3278 0.9697 0.066 Uiso 1 1 d .
H3B H 0.2533 0.3882 0.9791 0.066 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 Ir1 C35 176.6(3) . 2_556 y
C35 Ir1 P1 86.41(17) . . y
C35 Ir1 P1 93.82(17) 2_556 . ?
C35 Ir1 P1 93.82(17) . 2_556 y
C35 Ir1 P1 86.41(17) 2_556 2_556 ?
P1 Ir1 P1 172.19(7) . 2_556 y
C35 Ir1 Mo1 91.68(16) . . y
C35 Ir1 Mo1 91.68(16) 2_556 . ?
P1 Ir1 Mo1 86.09(4) . . y
P1 Ir1 Mo1 86.09(4) 2_556 . ?
C35 Ir1 I1 88.32(16) . . y
C35 Ir1 I1 88.32(16) 2_556 . ?
P1 Ir1 I1 93.91(4) . . y
P1 Ir1 I1 93.91(4) 2_556 . ?
Mo1 Ir1 I1 180.0 . . y
C44 Ir2 C44 179.3(3) 2_556 . ?
C44 Ir2 P2 94.93(16) 2_556 2_556 ?
C44 Ir2 P2 85.12(16) . 2_556 ?
C44 Ir2 P2 85.12(16) 2_556 . ?
C44 Ir2 P2 94.93(16) . . y
P2 Ir2 P2 173.41(7) 2_556 . ?
C44 Ir2 Mo2 90.36(15) 2_556 . ?
C44 Ir2 Mo2 90.36(15) . . y
P2 Ir2 Mo2 86.70(4) 2_556 . ?
P2 Ir2 Mo2 86.70(4) . . y
C44 Ir2 I2 89.64(15) 2_556 . ?
C44 Ir2 I2 89.64(15) . . y
P2 Ir2 I2 93.30(4) 2_556 . ?
P2 Ir2 I2 93.30(4) . . y
Mo2 Ir2 I2 180.0 . . y
O2 Mo1 O2 174.7(2) . 2_556 ?
O2 Mo1 Mo2 92.66(11) . . y
O2 Mo1 Mo2 92.66(11) 2_556 . ?
O2 Mo1 N1 89.29(16) . . y
O2 Mo1 N1 90.68(16) 2_556 . ?
Mo2 Mo1 N1 90.34(13) . . y
O2 Mo1 N1 90.68(16) . 2_556 ?
O2 Mo1 N1 89.29(16) 2_556 2_556 ?
Mo2 Mo1 N1 90.34(13) . 2_556 ?
N1 Mo1 N1 179.3(3) . 2_556 ?
O2 Mo1 Ir1 87.34(11) . . y
O2 Mo1 Ir1 87.34(11) 2_556 . ?
Mo2 Mo1 Ir1 180.0 . . y
N1 Mo1 Ir1 89.66(13) . . y
N1 Mo1 Ir1 89.66(13) 2_556 . ?
O1 Mo2 O1 174.1(2) 2_556 . ?
O1 Mo2 Mo1 92.96(11) 2_556 . ?
O1 Mo2 Mo1 92.96(11) . . y
O1 Mo2 N2 90.41(16) 2_556 . ?
O1 Mo2 N2 89.52(15) . . y
Mo1 Mo2 N2 90.63(13) . . y
O1 Mo2 N2 89.52(15) 2_556 2_556 ?
O1 Mo2 N2 90.41(15) . 2_556 ?
Mo1 Mo2 N2 90.63(13) . 2_556 ?
N2 Mo2 N2 178.7(3) . 2_556 ?
O1 Mo2 Ir2 87.04(11) 2_556 . ?
O1 Mo2 Ir2 87.04(11) . . y
Mo1 Mo2 Ir2 180.0 . . y
N2 Mo2 Ir2 89.37(13) . . y
N2 Mo2 Ir2 89.37(13) 2_556 . ?
C5 N1 C1 116.9(5) . . ?
C5 N1 Mo1 115.6(4) . . ?
C1 N1 Mo1 127.5(4) . . ?
C10 N2 C6 117.1(5) . . ?
C10 N2 Mo2 115.5(4) . . ?
C6 N2 Mo2 127.4(4) . . ?
C35 N3 C36 167.2(6) . . ?
C44 N4 C45 175.0(6) . . ?
C5 O1 Mo2 121.1(4) . . ?
C10 O2 Mo1 120.8(3) . . ?
C17 P1 C11 104.0(3) . . ?
C17 P1 C1 103.1(3) . . ?
C11 P1 C1 102.4(3) . . ?
C17 P1 Ir1 115.8(2) . . ?
C11 P1 Ir1 119.3(2) . . ?
C1 P1 Ir1 110.25(19) . . ?
C23 P2 C29 106.0(3) . . ?
C23 P2 C6 103.9(3) . . ?
C29 P2 C6 104.7(3) . . ?
C23 P2 Ir2 115.48(19) . . ?
C29 P2 Ir2 115.8(2) . . ?
C6 P2 Ir2 109.76(18) . . ?
C2 C1 N1 123.3(5) . . ?
C2 C1 P1 121.4(5) . . ?
N1 C1 P1 115.1(4) . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
O1 C5 N1 117.9(5) . . ?
O1 C5 C4 120.0(5) . . ?
N1 C5 C4 122.1(5) . . ?
C7 C6 N2 122.9(5) . . ?
C7 C6 P2 122.6(4) . . ?
N2 C6 P2 114.2(4) . . ?
C6 C7 C8 119.0(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
O2 C10 N2 118.3(5) . . ?
O2 C10 C9 120.5(5) . . ?
N2 C10 C9 121.2(5) . . ?
C12 C11 C16 116.1(7) . . ?
C12 C11 P1 122.8(5) . . ?
C16 C11 P1 120.5(7) . . ?
C11 C12 C13 124.7(8) . . ?
C11 C12 H12 117.6 . . ?
C13 C12 H12 117.6 . . ?
C14 C13 C12 120.0(9) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 117.9(9) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C16 122.0(13) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C15 119.1(12) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C22 C17 C18 119.4(6) . . ?
C22 C17 P1 118.8(5) . . ?
C18 C17 P1 121.8(5) . . ?
C17 C18 C19 119.6(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.2(7) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.3(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.5(7) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C17 C22 C21 119.9(6) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C28 C23 C24 119.0(5) . . ?
C28 C23 P2 121.5(5) . . ?
C24 C23 P2 119.5(4) . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 121.1(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 121.0(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 119.3(6) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C34 C29 C30 118.1(6) . . ?
C34 C29 P2 121.2(5) . . ?
C30 C29 P2 120.2(5) . . ?
C31 C30 C29 120.8(6) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 119.8(6) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 119.8(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C29 120.9(7) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
N3 C35 Ir1 172.4(5) . . ?
C37 C36 C41 124.6(6) . . ?
C37 C36 N3 118.0(6) . . ?
C41 C36 N3 117.3(6) . . ?
C36 C37 C38 116.5(6) . . ?
C36 C37 C42 121.8(6) . . ?
C38 C37 C42 121.7(6) . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 121.5(6) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 120.0(7) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 116.8(6) . . ?
C40 C41 C43 121.0(6) . . ?
C36 C41 C43 122.2(6) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 Ir2 174.8(5) . . ?
C46 C45 C50 123.4(5) . . ?
C46 C45 N4 118.8(5) . . ?
C50 C45 N4 117.7(5) . . ?
C47 C46 C45 117.3(5) . . ?
C47 C46 C51 121.5(6) . . ?
C45 C46 C51 121.1(5) . . ?
C46 C47 C48 121.1(6) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.8(6) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 117.1(6) . . ?
C45 C50 C52 123.3(5) . . ?
C49 C50 C52 119.6(6) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C65 B1 C59 110.2(5) . . ?
C65 B1 C53 110.3(5) . . ?
C59 B1 C53 109.7(5) . . ?
C65 B1 C71 109.8(5) . . ?
C59 B1 C71 106.2(5) . . ?
C53 B1 C71 110.6(5) . . ?
C54 C53 C58 114.8(6) . . ?
C54 C53 B1 124.2(6) . . ?
C58 C53 B1 121.0(6) . . ?
C53 C54 C55 123.6(8) . . ?
C53 C54 H54 118.2 . . ?
C55 C54 H54 118.2 . . ?
C56 C55 C54 119.4(8) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 119.7(7) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 119.2(8) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C57 C58 C53 123.2(8) . . ?
C57 C58 H58 118.4 . . ?
C53 C58 H58 118.4 . . ?
C64 C59 C60 114.3(6) . . ?
C64 C59 B1 122.1(5) . . ?
C60 C59 B1 123.6(5) . . ?
C61 C60 C59 123.3(6) . . ?
C61 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C60 C61 C62 120.1(6) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 118.8(6) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 120.4(6) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 123.1(6) . . ?
C59 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
C66 C65 C70 112.9(6) . . ?
C66 C65 B1 122.8(6) . . ?
C70 C65 B1 124.3(6) . . ?
C67 C66 C65 124.0(7) . . ?
C67 C66 H66 118.0 . . ?
C65 C66 H66 118.0 . . ?
C68 C67 C66 120.3(7) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C69 C68 C67 117.9(7) . . ?
C69 C68 H68 121.1 . . ?
C67 C68 H68 121.1 . . ?
C68 C69 C70 121.0(7) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C69 C70 C65 124.0(7) . . ?
C69 C70 H70 118.0 . . ?
C65 C70 H70 118.0 . . ?
C76 C71 C72 114.5(7) . . ?
C76 C71 B1 122.5(6) . . ?
C72 C71 B1 123.0(6) . . ?
C73 C72 C71 124.7(9) . . ?
C73 C72 H72 117.6 . . ?
C71 C72 H72 117.6 . . ?
C74 C73 C72 119.2(9) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C73 C74 C75 120.4(8) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 118.8(8) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
C71 C76 C75 122.4(8) . . ?
C71 C76 H76 118.8 . . ?
C75 C76 H76 118.8 . . ?
C78 C77 Cl2 110.8(6) . . ?
C78 C77 H77A 109.5 . . ?
Cl2 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
Cl2 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 Cl1 112.0(6) . . ?
C77 C78 H78A 109.2 . . ?
Cl1 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
Cl1 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C80 C79 Cl3 117.8(9) . . ?
C80 C79 H79A 107.8 . . ?
Cl3 C79 H79A 107.8 . . ?
C80 C79 H79B 107.8 . . ?
Cl3 C79 H79B 107.8 . . ?
H79A C79 H79B 107.2 . . ?
C79 C80 Cl4 112.2(9) . . ?
C79 C80 H80A 109.2 . . ?
Cl4 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
Cl4 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
H3A O3 H3B 109.6(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C35 1.988(6) . y
Ir1 C35 1.988(6) 2_556 ?
Ir1 P1 2.3476(15) . y
Ir1 P1 2.3476(15) 2_556 ?
Ir1 Mo1 2.7427(8) . y
Ir1 I1 2.7760(8) . y
Ir2 C44 1.962(6) 2_556 ?
Ir2 C44 1.962(6) . y
Ir2 P2 2.3403(14) 2_556 ?
Ir2 P2 2.3403(14) . y
Ir2 Mo2 2.7161(8) . y
Ir2 I2 2.7671(7) . y
Mo1 O2 2.071(4) . y
Mo1 O2 2.071(4) 2_556 ?
Mo1 Mo2 2.1249(9) . y
Mo1 N1 2.174(5) . y
Mo1 N1 2.174(5) 2_556 ?
Mo2 O1 2.054(4) 2_556 ?
Mo2 O1 2.054(4) . y
Mo2 N2 2.176(5) . y
Mo2 N2 2.176(5) 2_556 ?
N1 C5 1.368(7) . ?
N1 C1 1.374(7) . ?
N2 C10 1.365(7) . ?
N2 C6 1.396(7) . ?
N3 C35 1.139(8) . ?
N3 C36 1.423(7) . ?
N4 C44 1.159(7) . ?
N4 C45 1.400(7) . ?
O1 C5 1.294(7) . ?
O2 C10 1.294(6) . ?
P1 C17 1.809(6) . ?
P1 C11 1.821(6) . ?
P1 C1 1.831(6) . ?
P2 C23 1.801(6) . ?
P2 C29 1.812(6) . ?
P2 C6 1.828(6) . ?
C1 C2 1.367(8) . ?
C2 C3 1.412(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(8) . ?
C4 H4 0.9500 . ?
C6 C7 1.366(7) . ?
C7 C8 1.403(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(8) . ?
C9 H9 0.9500 . ?
C11 C12 1.327(10) . ?
C11 C16 1.351(12) . ?
C12 C13 1.390(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.286(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.391(9) . ?
C17 C18 1.394(9) . ?
C18 C19 1.399(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.396(8) . ?
C23 C24 1.407(8) . ?
C24 C25 1.376(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.416(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.396(8) . ?
C29 C30 1.399(9) . ?
C30 C31 1.392(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C37 1.390(9) . ?
C36 C41 1.401(9) . ?
C37 C38 1.392(9) . ?
C37 C42 1.493(9) . ?
C38 C39 1.392(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(9) . ?
C40 H40 0.9500 . ?
C41 C43 1.504(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.390(8) . ?
C45 C50 1.392(8) . ?
C46 C47 1.385(8) . ?
C46 C51 1.513(8) . ?
C47 C48 1.389(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(8) . ?
C49 H49 0.9500 . ?
C50 C52 1.502(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
B1 C65 1.639(9) . ?
B1 C59 1.646(9) . ?
B1 C53 1.647(9) . ?
B1 C71 1.661(9) . ?
C53 C54 1.390(9) . ?
C53 C58 1.415(9) . ?
C54 C55 1.393(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(10) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.395(8) . ?
C59 C60 1.419(9) . ?
C60 C61 1.386(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.407(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.400(9) . ?
C65 C70 1.402(9) . ?
C66 C67 1.386(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.369(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(9) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.390(10) . ?
C71 C72 1.407(10) . ?
C72 C73 1.363(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.352(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.401(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.403(11) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.496(13) . ?
C77 Cl2 1.783(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 Cl1 1.775(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.490(14) . ?
C79 Cl3 1.774(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 Cl4 1.755(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O3 H3A 0.813(6) . ?
O3 H3B 0.732(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C35 Ir1 Mo1 O2 -25.0(2) . .
C35 Ir1 Mo1 O2 155.0(2) 2_556 .
P1 Ir1 Mo1 O2 -111.27(11) . .
P1 Ir1 Mo1 O2 68.73(11) 2_556 .
C35 Ir1 Mo1 O2 155.0(2) . 2_556
C35 Ir1 Mo1 O2 -25.0(2) 2_556 2_556
P1 Ir1 Mo1 O2 68.73(11) . 2_556
P1 Ir1 Mo1 O2 -111.27(11) 2_556 2_556
C35 Ir1 Mo1 N1 64.3(2) . .
C35 Ir1 Mo1 N1 -115.7(2) 2_556 .
P1 Ir1 Mo1 N1 -21.96(12) . .
P1 Ir1 Mo1 N1 158.04(12) 2_556 .
C35 Ir1 Mo1 N1 -115.7(2) . 2_556
C35 Ir1 Mo1 N1 64.3(2) 2_556 2_556
P1 Ir1 Mo1 N1 158.04(12) . 2_556
P1 Ir1 Mo1 N1 -21.96(12) 2_556 2_556
O2 Mo1 Mo2 O1 -101.30(15) . 2_556
O2 Mo1 Mo2 O1 78.70(15) 2_556 2_556
N1 Mo1 Mo2 O1 169.40(15) . 2_556
N1 Mo1 Mo2 O1 -10.60(15) 2_556 2_556
O2 Mo1 Mo2 O1 78.70(15) . .
O2 Mo1 Mo2 O1 -101.30(15) 2_556 .
N1 Mo1 Mo2 O1 -10.60(15) . .
N1 Mo1 Mo2 O1 169.40(15) 2_556 .
O2 Mo1 Mo2 N2 -10.86(15) . .
O2 Mo1 Mo2 N2 169.14(15) 2_556 .
N1 Mo1 Mo2 N2 -100.16(16) . .
N1 Mo1 Mo2 N2 79.84(16) 2_556 .
O2 Mo1 Mo2 N2 169.15(15) . 2_556
O2 Mo1 Mo2 N2 -10.85(15) 2_556 2_556
N1 Mo1 Mo2 N2 79.84(16) . 2_556
N1 Mo1 Mo2 N2 -100.16(16) 2_556 2_556
C44 Ir2 Mo2 O1 152.43(19) 2_556 2_556
C44 Ir2 Mo2 O1 -27.57(19) . 2_556
P2 Ir2 Mo2 O1 -112.65(11) 2_556 2_556
P2 Ir2 Mo2 O1 67.35(11) . 2_556
C44 Ir2 Mo2 O1 -27.57(19) 2_556 .
C44 Ir2 Mo2 O1 152.43(19) . .
P2 Ir2 Mo2 O1 67.35(11) 2_556 .
P2 Ir2 Mo2 O1 -112.65(11) . .
C44 Ir2 Mo2 N2 62.0(2) 2_556 .
C44 Ir2 Mo2 N2 -118.0(2) . .
P2 Ir2 Mo2 N2 156.90(12) 2_556 .
P2 Ir2 Mo2 N2 -23.10(12) . .
C44 Ir2 Mo2 N2 -118.0(2) 2_556 2_556
C44 Ir2 Mo2 N2 62.0(2) . 2_556
P2 Ir2 Mo2 N2 -23.10(12) 2_556 2_556
P2 Ir2 Mo2 N2 156.90(12) . 2_556
O2 Mo1 N1 C5 -79.7(4) . .
O2 Mo1 N1 C5 105.6(4) 2_556 .
Mo2 Mo1 N1 C5 12.9(4) . .
Ir1 Mo1 N1 C5 -167.1(4) . .
O2 Mo1 N1 C1 99.9(5) . .
O2 Mo1 N1 C1 -74.8(5) 2_556 .
Mo2 Mo1 N1 C1 -167.4(4) . .
Ir1 Mo1 N1 C1 12.6(4) . .
O1 Mo2 N2 C10 106.2(4) 2_556 .
O1 Mo2 N2 C10 -79.8(4) . .
Mo1 Mo2 N2 C10 13.2(4) . .
Ir2 Mo2 N2 C10 -166.8(4) . .
O1 Mo2 N2 C6 -73.7(4) 2_556 .
O1 Mo2 N2 C6 100.4(4) . .
Mo1 Mo2 N2 C6 -166.6(4) . .
Ir2 Mo2 N2 C6 13.4(4) . .
Mo1 Mo2 O1 C5 12.5(4) . .
N2 Mo2 O1 C5 103.1(4) . .
N2 Mo2 O1 C5 -78.2(4) 2_556 .
Ir2 Mo2 O1 C5 -167.5(4) . .
Mo2 Mo1 O2 C10 12.8(4) . .
N1 Mo1 O2 C10 103.1(4) . .
N1 Mo1 O2 C10 -77.5(4) 2_556 .
Ir1 Mo1 O2 C10 -167.2(4) . .
C35 Ir1 P1 C17 -176.8(3) . .
C35 Ir1 P1 C17 6.6(3) 2_556 .
Mo1 Ir1 P1 C17 -84.8(2) . .
I1 Ir1 P1 C17 95.2(2) . .
C35 Ir1 P1 C11 57.8(3) . .
C35 Ir1 P1 C11 -118.8(3) 2_556 .
Mo1 Ir1 P1 C11 149.8(2) . .
I1 Ir1 P1 C11 -30.2(2) . .
C35 Ir1 P1 C1 -60.2(3) . .
C35 Ir1 P1 C1 123.2(3) 2_556 .
Mo1 Ir1 P1 C1 31.7(2) . .
I1 Ir1 P1 C1 -148.3(2) . .
C44 Ir2 P2 C23 -174.3(3) 2_556 .
C44 Ir2 P2 C23 6.4(3) . .
Mo2 Ir2 P2 C23 -83.7(2) . .
I2 Ir2 P2 C23 96.3(2) . .
C44 Ir2 P2 C29 61.0(3) 2_556 .
C44 Ir2 P2 C29 -118.3(3) . .
Mo2 Ir2 P2 C29 151.6(2) . .
I2 Ir2 P2 C29 -28.4(2) . .
C44 Ir2 P2 C6 -57.3(2) 2_556 .
C44 Ir2 P2 C6 123.4(2) . .
Mo2 Ir2 P2 C6 33.36(18) . .
I2 Ir2 P2 C6 -146.64(18) . .
C5 N1 C1 C2 4.5(8) . .
Mo1 N1 C1 C2 -175.2(4) . .
C5 N1 C1 P1 -170.1(4) . .
Mo1 N1 C1 P1 10.3(6) . .
C17 P1 C1 C2 -83.0(6) . .
C11 P1 C1 C2 24.8(6) . .
Ir1 P1 C1 C2 152.9(5) . .
C17 P1 C1 N1 91.7(5) . .
C11 P1 C1 N1 -160.5(4) . .
Ir1 P1 C1 N1 -32.5(5) . .
N1 C1 C2 C3 -0.9(9) . .
P1 C1 C2 C3 173.3(5) . .
C1 C2 C3 C4 -1.2(10) . .
C2 C3 C4 C5 -0.4(9) . .
Mo2 O1 C5 N1 -4.5(7) . .
Mo2 O1 C5 C4 175.2(4) . .
C1 N1 C5 O1 173.6(5) . .
Mo1 N1 C5 O1 -6.7(7) . .
C1 N1 C5 C4 -6.1(8) . .
Mo1 N1 C5 C4 173.6(4) . .
C3 C4 C5 O1 -175.5(6) . .
C3 C4 C5 N1 4.2(9) . .
C10 N2 C6 C7 5.5(8) . .
Mo2 N2 C6 C7 -174.7(4) . .
C10 N2 C6 P2 -169.4(4) . .
Mo2 N2 C6 P2 10.4(6) . .
C23 P2 C6 C7 -84.3(5) . .
C29 P2 C6 C7 26.7(5) . .
Ir2 P2 C6 C7 151.6(4) . .
C23 P2 C6 N2 90.6(4) . .
C29 P2 C6 N2 -158.4(4) . .
Ir2 P2 C6 N2 -33.5(4) . .
N2 C6 C7 C8 0.2(8) . .
P2 C6 C7 C8 174.7(4) . .
C6 C7 C8 C9 -3.0(9) . .
C7 C8 C9 C10 -0.1(9) . .
Mo1 O2 C10 N2 -4.7(7) . .
Mo1 O2 C10 C9 176.9(4) . .
C6 N2 C10 O2 173.2(5) . .
Mo2 N2 C10 O2 -6.7(6) . .
C6 N2 C10 C9 -8.5(7) . .
Mo2 N2 C10 C9 171.6(4) . .
C8 C9 C10 O2 -175.7(5) . .
C8 C9 C10 N2 6.1(9) . .
C17 P1 C11 C12 -174.6(9) . .
C1 P1 C11 C12 78.3(9) . .
Ir1 P1 C11 C12 -43.8(10) . .
C17 P1 C11 C16 14.9(11) . .
C1 P1 C11 C16 -92.2(10) . .
Ir1 P1 C11 C16 145.7(10) . .
C16 C11 C12 C13 -2(2) . .
P1 C11 C12 C13 -173.1(11) . .
C11 C12 C13 C14 -2(2) . .
C12 C13 C14 C15 3(2) . .
C13 C14 C15 C16 -1(4) . .
C12 C11 C16 C15 5(2) . .
P1 C11 C16 C15 175.6(17) . .
C14 C15 C16 C11 -3(4) . .
C11 P1 C17 C22 70.1(6) . .
C1 P1 C17 C22 176.7(5) . .
Ir1 P1 C17 C22 -62.8(5) . .
C11 P1 C17 C18 -108.6(6) . .
C1 P1 C17 C18 -2.0(6) . .
Ir1 P1 C17 C18 118.4(5) . .
C22 C17 C18 C19 -0.4(10) . .
P1 C17 C18 C19 178.4(5) . .
C17 C18 C19 C20 -0.6(11) . .
C18 C19 C20 C21 0.5(12) . .
C19 C20 C21 C22 0.6(12) . .
C18 C17 C22 C21 1.5(10) . .
P1 C17 C22 C21 -177.3(5) . .
C20 C21 C22 C17 -1.6(11) . .
C29 P2 C23 C28 -105.1(5) . .
C6 P2 C23 C28 4.9(5) . .
Ir2 P2 C23 C28 125.2(4) . .
C29 P2 C23 C24 75.0(5) . .
C6 P2 C23 C24 -174.9(5) . .
Ir2 P2 C23 C24 -54.6(5) . .
C28 C23 C24 C25 0.0(9) . .
P2 C23 C24 C25 179.8(5) . .
C23 C24 C25 C26 -0.9(10) . .
C24 C25 C26 C27 1.5(10) . .
C25 C26 C27 C28 -1.2(10) . .
C24 C23 C28 C27 0.3(9) . .
P2 C23 C28 C27 -179.5(5) . .
C26 C27 C28 C23 0.3(9) . .
C23 P2 C29 C34 -29.7(6) . .
C6 P2 C29 C34 -139.2(5) . .
Ir2 P2 C29 C34 99.8(5) . .
C23 P2 C29 C30 158.4(5) . .
C6 P2 C29 C30 48.9(6) . .
Ir2 P2 C29 C30 -72.1(5) . .
C34 C29 C30 C31 -0.2(10) . .
P2 C29 C30 C31 171.9(5) . .
C29 C30 C31 C32 -1.0(10) . .
C30 C31 C32 C33 2.4(11) . .
C31 C32 C33 C34 -2.6(11) . .
C32 C33 C34 C29 1.4(10) . .
C30 C29 C34 C33 0.0(10) . .
P2 C29 C34 C33 -172.1(5) . .
C35 N3 C36 C37 101(3) . .
C35 N3 C36 C41 -75(3) . .
C41 C36 C37 C38 1.0(10) . .
N3 C36 C37 C38 -174.8(6) . .
C41 C36 C37 C42 -179.8(6) . .
N3 C36 C37 C42 4.4(9) . .
C36 C37 C38 C39 0.3(10) . .
C42 C37 C38 C39 -178.9(7) . .
C37 C38 C39 C40 -0.8(11) . .
C38 C39 C40 C41 0.1(11) . .
C39 C40 C41 C36 1.1(10) . .
C39 C40 C41 C43 -179.1(7) . .
C37 C36 C41 C40 -1.7(10) . .
N3 C36 C41 C40 174.2(6) . .
C37 C36 C41 C43 178.5(6) . .
N3 C36 C41 C43 -5.6(9) . .
C50 C45 C46 C47 -2.4(9) . .
N4 C45 C46 C47 178.6(5) . .
C50 C45 C46 C51 176.3(6) . .
N4 C45 C46 C51 -2.6(8) . .
C45 C46 C47 C48 -2.0(9) . .
C51 C46 C47 C48 179.3(6) . .
C46 C47 C48 C49 3.9(10) . .
C47 C48 C49 C50 -1.4(10) . .
C46 C45 C50 C49 4.7(9) . .
N4 C45 C50 C49 -176.4(5) . .
C46 C45 C50 C52 -172.9(6) . .
N4 C45 C50 C52 6.0(9) . .
C48 C49 C50 C45 -2.7(9) . .
C48 C49 C50 C52 175.0(6) . .
C65 B1 C53 C54 16.7(8) . .
C59 B1 C53 C54 138.3(6) . .
C71 B1 C53 C54 -104.9(7) . .
C65 B1 C53 C58 -163.5(5) . .
C59 B1 C53 C58 -41.9(7) . .
C71 B1 C53 C58 74.9(7) . .
C58 C53 C54 C55 0.0(9) . .
B1 C53 C54 C55 179.8(6) . .
C53 C54 C55 C56 -0.5(11) . .
C54 C55 C56 C57 0.4(12) . .
C55 C56 C57 C58 0.3(12) . .
C56 C57 C58 C53 -1.0(11) . .
C54 C53 C58 C57 0.8(10) . .
B1 C53 C58 C57 -179.0(6) . .
C65 B1 C59 C64 -87.3(7) . .
C53 B1 C59 C64 151.1(6) . .
C71 B1 C59 C64 31.5(7) . .
C65 B1 C59 C60 93.1(6) . .
C53 B1 C59 C60 -28.5(8) . .
C71 B1 C59 C60 -148.1(6) . .
C64 C59 C60 C61 -2.3(9) . .
B1 C59 C60 C61 177.3(6) . .
C59 C60 C61 C62 1.7(10) . .
C60 C61 C62 C63 -0.2(10) . .
C61 C62 C63 C64 -0.6(10) . .
C60 C59 C64 C63 1.6(9) . .
B1 C59 C64 C63 -178.1(6) . .
C62 C63 C64 C59 -0.2(10) . .
C59 B1 C65 C66 162.8(6) . .
C53 B1 C65 C66 -75.9(8) . .
C71 B1 C65 C66 46.2(8) . .
C59 B1 C65 C70 -18.1(8) . .
C53 B1 C65 C70 103.1(6) . .
C71 B1 C65 C70 -134.7(6) . .
C70 C65 C66 C67 0.0(11) . .
B1 C65 C66 C67 179.1(7) . .
C65 C66 C67 C68 0.6(13) . .
C66 C67 C68 C69 -0.8(12) . .
C67 C68 C69 C70 0.5(11) . .
C68 C69 C70 C65 0.1(10) . .
C66 C65 C70 C69 -0.3(9) . .
B1 C65 C70 C69 -179.4(6) . .
C65 B1 C71 C76 -162.0(6) . .
C59 B1 C71 C76 78.9(7) . .
C53 B1 C71 C76 -40.0(8) . .
C65 B1 C71 C72 22.5(8) . .
C59 B1 C71 C72 -96.6(7) . .
C53 B1 C71 C72 144.4(6) . .
C76 C71 C72 C73 -2.4(10) . .
B1 C71 C72 C73 173.5(7) . .
C71 C72 C73 C74 1.4(12) . .
C72 C73 C74 C75 0.4(12) . .
C73 C74 C75 C76 -1.0(12) . .
C72 C71 C76 C75 1.7(10) . .
B1 C71 C76 C75 -174.2(6) . .
C74 C75 C76 C71 -0.1(11) . .
Cl2 C77 C78 Cl1 -65.4(7) . .
Cl3 C79 C80 Cl4 -68.1(12) . .
